ChemSpider 2D Image | isoetarine | C13H21NO3

isoetarine

  • Molecular FormulaC13H21NO3
  • Average mass239.311 Da
  • Monoisotopic mass239.152145 Da
  • ChemSpider ID3630

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(3,4-Dihydroxyphenyl)-2-isopropylamino-1-butanol
1,2-Benzenediol, 4-(1-hydroxy-2-((1-methylethyl)amino)butyl)-
1,2-Benzenediol, 4-[1-hydroxy-2-[(1-methylethyl)amino]butyl]- [ACD/Index Name]
208-472-1 [EINECS]
230-695-8 [EINECS]
3,4-Dihydroxy-a-[1-(isopropylamino)propyl]benzyl Alcohol
4-[1-Hydroxy-2-(isopropylamino)butyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[1-Hydroxy-2-(isopropylamino)butyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[1-Hydroxy-2-(isopropylamino)butyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-[1-Hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

WIN 3046 [DBID]
C07053 [DBID]
Prestwick0_000749 [DBID]
Prestwick1_000749 [DBID]
SPBio_002677 [DBID]
Win 3406 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 429.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 156.7±17.9 °C
Index of Refraction: 1.560
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 209.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.43E-008  (Modified Grain method)
    Subcooled liquid VP: 8.23E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.154e+005
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.482E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -16.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1778
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9675  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2873
   Biowin6 (MITI Non-Linear Model):   0.1448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5100
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00011 Pa (8.23E-007 mm Hg)
  Log Koa (Koawin est  ): 17.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0273 
       Octanol/air (Koa) model:  3.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.497 
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 173.1928 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1213
      Log Koc:  3.084 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.486 (BCF = 0.3268)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.136E+014  hours   (1.723E+013 days)
    Half-Life from Model Lake : 4.512E+015  hours   (1.88E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04e-010       1.48         1000       
   Water     33.5            360          1000       
   Soil      66.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 617 hr




                    

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